- InChI
- InChI=1S/C21H28O4/c1-19-8-5-14(23)11-13(19)3-4-15-16(19)6-9-20(2)17(15)7-10-21(20,25)18(24)12-22/h5,8,11,15-17,22,25H,3-4,6-7,9-10,12H2,1-2H3
- InChI Key
- BVAYTJBBDODANA-UHFFFAOYSA-N
- Formula
- C21H28O4
- SMILES
-
CC12C=CC(=O)C=C1CCC1C2CCC2(C)C
1CCC2(O)C(=O)CO - Molecular Weight1
- 344.44
- CAS
- 1807-14-3
- ω : Acentric Factor.
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- ΔfG° : Standard Gibbs free energy of formation (kJ/mol).
- ΔfH°gas : Enthalpy of formation at standard conditions (kJ/mol).
- ΔfusH° : Enthalpy of fusion at standard conditions (kJ/mol).
- ΔvapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
- IE : Ionization energy (eV).
- log10WS : Log10 of Water solubility in mol/l.
- logPoct/wat : Octanol/Water partition coefficient.
- McVol : McGowan's characteristic volume (ml/mol).
- Pc : Critical Pressure (kPa).
- Tboil : Normal Boiling Point Temperature (K).
- Tc : Critical Temperature (K).
- Tfus : Normal melting (fusion) point (K).
- Vc : Critical Volume (m3/kmol).
- 1: Molecular weight from the IUPAC atomic weights tables.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ω | 0.7621 | Relay (1.0) Calculated Property | |
| ΔfG° | -198.31 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -577.90 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 26.77 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 145.92 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.77 | eV | Relay (1.0) Calculated Property |
| log10WS | -4.24 | Relay (1.0) Calculated Property | |
| logPoct/wat | 2.587 | Crippen Calculated Property | |
| McVol | 269.590 | ml/mol | McGowan Calculated Property |
| Pc | 2102.27 | kPa | Joback Calculated Property |
| Tboil | 671.22 | K | Relay (1.0) Calculated Property |
| Tc | 1002.46 | K | Relay (1.0) Calculated Property |
| Tfus | 484.97 | K | Relay (1.0) Calculated Property |
| Vc | 0.937 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [1048.66; 1302.87] | J/mol×K | [1028.92; 1267.89] | 
|
| Cp,gas | 1048.66 | J/mol×K | 1028.92 | Joback Calculated Property |
| Cp,gas | 1082.34 | J/mol×K | 1068.75 | Joback Calculated Property |
| Cp,gas | 1118.88 | J/mol×K | 1108.58 | Joback Calculated Property |
| Cp,gas | 1158.75 | J/mol×K | 1148.41 | Joback Calculated Property |
| Cp,gas | 1202.40 | J/mol×K | 1188.23 | Joback Calculated Property |
| Cp,gas | 1250.29 | J/mol×K | 1228.06 | Joback Calculated Property |
| Cp,gas | 1302.87 | J/mol×K | 1267.89 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 17Alpha,21-dihydroxypregna-1,4-diene-3,20-dione.
Sources
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